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[2018-12-07] Ion-Mobility Mass Spectrometry/Computational Chemistry: a Mi-croscope for Mapping Reaction Mechanism


Title:Ion-Mobility Mass Spectrometry/Computational Chemistry: a Mi-croscope for Mapping Reaction Mechanism

Speaker: Xinhao Zhang, Peking University Shenzhen Graduate School, Shenzhen, China

Date/Time: 10:10-11:10 AM, Dec. 7, 2018

Location: Room 202, Lujiaxi Building


Computational chemistry is extensively performed to investigate reaction mechanism, especially to provide potential energy profiles. Mass spectrometry is utilized for capturing reactive intermediates which may give hint or evidence to determine reaction mechanism. However, validation of computational results relies very much on comparison with experimental data. On the other hand, lacks of detailed structural in-formation limit understanding of chemistry in mass spectrometry. Combining computational chemistry and mass spectrometry provide a solution for both. Here we present several examples to demonstrate the syn-ergy of ion-mobility mass spectrometry and computational chemistry in studying mechanism of: 1) reac-tion of organometallic complexes; 2) reaction of metal oxide clusters. [1-5]


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[2] Cheng, G.-J.; Zhang, X.; Chung, L. W.; Xu, L.; Wu, Y.-D. J. Am. Chem. Soc. 2015, 137 (5), 1706-1725
[3] Zhang, X.; Chung, L. W.; Wu, Y.-D. Acc. Chem. Res. 2016, 49 (6), 1302-1310
[4] Song, L.-J.; Wang, T.; Zhang, X.; Chung, L. W.; Wu, Y.-D. ACS Catalysis 2017, 1361-1368
[5] Zhang, Q.; Liu, Y.; Wang, T.; Zhang, X.; Long, C.; Wu, Y.-D.; Wang, M.-X., J. Am. Chem. Soc. 2018, 140, 5579